[Pw_forum] about the influence of lo-to split on the vibrational model
xu yuehua
xu11249249 at gmail.com
Tue Nov 20 04:16:37 CET 2007
hi Paolo:
oh .there is a file named dynmatrix.f90 .and i got confused .
i list my in file and my out file here :
&input
fildyn='/raid/xyh/pwscf/*/*.dynG',asr='one-dim',q(1)=0,q(2)=0,q(3)=12/
AND THE OUTFILE HERE:
Thu Oct 25 11:06:00 CST 2007
Reading Dynamical Matrix from file /raid/xyh/pwscf/*/*.dynG
asr rotation axis in 1D system= 3
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.815659E-01
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.697493E-01
Polarizability (A^3 units)
multiply by 0.971817 for Clausius-Mossotti correction
5.625414 0.000658 0.000133
0.000658 5.624128 0.000114
0.000133 0.000114 8.860593
IR cross sections are in (D/A)^2/amu units
# mode [cm-1] [THz] IR
1 0.00 0.0000 0.0000
2 0.00 0.0000 0.0000
3 0.00 0.0000 0.0000
4 0.00 0.0000 0.0000
5 49.16 1.4738 0.0064
6 63.88 1.9151 0.0043
7 68.56 2.0554 0.0016
8 106.29 3.1865 0.0002
9 156.91 4.7040 0.0002
10 252.93 7.5826 0.2436
11 254.66 7.6344 0.4708
and there is not the vector at all!!
and the job script:
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#
MPI_DIR=/home/software/mpich/intel/bin
date
$MPI_DIR/mpirun -np $NSLOTS -machinefile $TMPDIR/machines -nolocal
/home/xyh/intel_espresso-3.2/bin/dynmat.x<IR.in
date
and what is wrong ? i do not know
please give me a detailed advise
thank you
2 007/11/19, Paolo Giannozzi <giannozz at nest.sns.it>:
>
>
> On Nov 19, 2007, at 13:45 , xu yuehua wrote:
>
> > the mode has been recalculate,but there is only new frequency in
> > outfile,
> > no new vibrational vector present which is my wanted. how can i get
> > it ?
>
> see the header of file dynmat.f90
> --
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> _______________________________________________
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--
lalala lalala
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